ChemSpider 2D Image | 3-[5-(sec-Butylsulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1H-indole | C20H19FN4S

3-[5-(sec-Butylsulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1H-indole

  • Molecular FormulaC20H19FN4S
  • Average mass366.455 Da
  • Monoisotopic mass366.131439 Da
  • ChemSpider ID21101402

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Indole, 3-[4-(4-fluorophenyl)-5-[(1-methylpropyl)thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
3-[5-(sec-Butylsulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]-1H-indole [ACD/IUPAC Name]
3-[5-(sec-Butylsulfanyl)-4-(4-fluorophényl)-4H-1,2,4-triazol-3-yl]-1H-indole [French] [ACD/IUPAC Name]
3-[5-(sec-Butylsulfanyl)-4-(4-fluorphenyl)-4H-1,2,4-triazol-3-yl]-1H-indol [German] [ACD/IUPAC Name]
3-(5-(sec-butylthio)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)-1H-indole
946276-16-0 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 589.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.9±3.0 kJ/mol
    Flash Point: 310.1±32.9 °C
    Index of Refraction: 1.670
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.44
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6450.28
    ACD/KOC (pH 5.5): 18555.56
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6451.00
    ACD/KOC (pH 7.4): 18557.62
    Polar Surface Area: 72 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 281.0±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-011  (Modified Grain method)
    Subcooled liquid VP: 4.66E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.08606
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13416 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.787E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -12.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2369
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9824  (months      )
   Biowin4 (Primary Survey Model) :   3.3325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2872
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3218
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.21E-007 Pa (4.66E-009 mm Hg)
  Log Koa (Koawin est  ): 18.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83 
       Octanol/air (Koa) model:  4E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 221.9406 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.578 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.289E+007
      Log Koc:  7.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.589 (BCF = 3885)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.009E+011  hours   (8.369E+009 days)
    Half-Life from Model Lake : 2.191E+012  hours   (9.13E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.92e-006       1.16         1000       
   Water     3.77            1.44e+003    1000       
   Soil      59.4            2.88e+003    1000       
   Sediment  36.8            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

    Click to predict properties on the Chemicalize site


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